(2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde

C18H28O3 — CID 134946015

IUPAC(2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde
SMILESC=C1CCC2(C)C(C)CCC3O[C@@H](OCC)CC32[C@@H]1C=O
InChIInChI=1S/C18H28O3/c1-5-20-16-10-18-14(11-19)12(2)8-9-17(18,4)13(3)6-7-15(18)21-16/h11,13-16H,2,5-10H2,1,3-4H3/t13?,14-,15?,16-,17?,18?/m1/s1
InChIKeyJBQRAMMNGAOSTF-FBHFQMOLSA-N
MW292.42 g/mol
LogP3.73
Rot. Bonds3

About (2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde

(2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde (PubChem CID 134946015) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde.

Molecular Properties

Compound Name(2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde
PubChem CID134946015
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde
SMILESC=C1CCC2(C)C(C)CCC3O[C@@H](OCC)CC32[C@@H]1C=O
InChIInChI=1S/C18H28O3/c1-5-20-16-10-18-14(11-19)12(2)8-9-17(18,4)13(3)6-7-15(18)21-16/h11,13-16H,2,5-10H2,1,3-4H3/t13?,14-,15?,16-,17?,18?/m1/s1
InChIKeyJBQRAMMNGAOSTF-FBHFQMOLSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde?
The IUPAC name of (2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde (CID 134946015) is (2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde.
What is the SMILES notation for (2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde?
The canonical SMILES for (2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde is C=C1CCC2(C)C(C)CCC3O[C@@H](OCC)CC32[C@@H]1C=O.
What is the InChIKey of (2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde?
The InChIKey is JBQRAMMNGAOSTF-FBHFQMOLSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-20-16-10-18-14(11-19)12(2)8-9-17(18,4)13(3)6-7-15(18)21-16/h11,13-16H,2,5-10H2,1,3-4H3/t13?,14-,15?,16-,17?,18?/m1/s1.
What are the key properties of (2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde?
(2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde has a molecular weight of 292.42 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10R)-2-ethoxy-6,6a-dimethyl-9-methylidene-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-10-carbaldehyde is sourced from PubChem (CID 134946015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).